REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3dxk_1_E DATA FIRST_RESID 2 DATA SEQUENCE PAYHSSLMDP DTKLIGNMAL LPIRSQFKGP APRETKDTDI VDEAIYYFKA DATA SEQUENCE NVFFKNYEIK NEADRTLIYI TLYISECLKK LQKCNSKSQG EKEMYTLGIT DATA SEQUENCE NFPIPGEPGF PLNAIYAKPA NKQEDEVMRA YLQQLRQETG LRLCEKVFDP DATA SEQUENCE QNDKPSKWWT CFVKRQFMNK SLSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.929 177.300 -0.618 0.000 1.155 2 P CA 0.000 63.026 63.100 -0.123 0.000 0.800 2 P CB 0.000 31.601 31.700 -0.165 0.000 0.726 3 A N -0.520 121.700 122.820 -0.999 0.000 2.346 3 A HA 0.523 4.844 4.320 0.002 0.000 0.252 3 A C -0.929 176.134 177.584 -0.868 0.000 1.089 3 A CA 0.144 51.326 52.037 -1.425 0.000 0.797 3 A CB -0.248 18.018 19.000 -1.223 0.000 1.047 3 A HN 0.409 nan 8.150 nan 0.000 0.494 4 Y N 0.714 120.713 120.300 -0.502 0.000 2.383 4 Y HA 0.399 4.951 4.550 0.002 0.000 0.344 4 Y C 0.438 176.180 175.900 -0.264 0.000 0.986 4 Y CA 0.456 58.283 58.100 -0.455 0.000 1.175 4 Y CB 0.613 38.507 38.460 -0.944 0.000 1.152 4 Y HN 0.687 nan 8.280 nan 0.000 0.511 5 H N -0.474 118.601 119.070 0.009 0.000 2.544 5 H HA 0.419 4.976 4.556 0.003 0.000 0.342 5 H C -0.240 175.272 175.328 0.308 0.000 1.185 5 H CA -0.897 55.274 56.048 0.204 0.000 1.264 5 H CB 1.405 31.216 29.762 0.082 0.000 1.607 5 H HN 0.499 nan 8.280 nan 0.000 0.550 6 S N 0.065 116.023 115.700 0.430 0.000 2.584 6 S HA 0.246 4.717 4.470 0.002 0.000 0.273 6 S C 0.233 174.990 174.600 0.262 0.000 1.311 6 S CA -0.321 58.088 58.200 0.349 0.000 1.034 6 S CB 0.155 63.513 63.200 0.262 0.000 0.939 6 S HN 0.696 nan 8.310 nan 0.000 0.513 7 S N 4.260 120.090 115.700 0.217 0.000 2.592 7 S HA 0.367 4.838 4.470 0.002 0.000 0.243 7 S C 0.415 175.084 174.600 0.114 0.000 1.160 7 S CA -0.616 57.676 58.200 0.154 0.000 1.145 7 S CB -0.362 62.929 63.200 0.152 0.000 0.909 7 S HN 0.677 nan 8.310 nan 0.000 0.487 8 L N -0.245 121.046 121.223 0.113 0.000 2.701 8 L HA 0.475 4.816 4.340 0.002 0.000 0.238 8 L C 0.749 177.664 176.870 0.074 0.000 1.106 8 L CA -0.197 54.695 54.840 0.086 0.000 0.898 8 L CB -0.025 42.086 42.059 0.087 0.000 1.188 8 L HN 0.397 nan 8.230 nan 0.000 0.508 9 M N 1.355 121.004 119.600 0.081 0.000 2.284 9 M HA 0.032 4.513 4.480 0.002 0.000 0.351 9 M C -0.455 175.874 176.300 0.048 0.000 1.443 9 M CA 0.837 56.176 55.300 0.065 0.000 1.031 9 M CB -0.071 32.570 32.600 0.069 0.000 1.893 9 M HN -0.076 nan 8.290 nan 0.000 0.456 10 D N 6.027 126.449 120.400 0.037 0.000 2.269 10 D HA 0.386 5.027 4.640 0.002 0.000 0.244 10 D C -2.091 174.221 176.300 0.020 0.000 0.992 10 D CA -1.528 52.488 54.000 0.027 0.000 0.894 10 D CB 1.982 42.795 40.800 0.022 0.000 1.248 10 D HN 0.331 nan 8.370 nan 0.000 0.468 11 P HA -0.016 nan 4.420 nan 0.000 0.236 11 P C 0.216 177.521 177.300 0.007 0.000 1.172 11 P CA 0.828 63.935 63.100 0.012 0.000 0.759 11 P CB 0.280 31.986 31.700 0.011 0.000 0.843 12 D N -4.245 116.159 120.400 0.007 0.000 2.520 12 D HA 0.032 4.673 4.640 0.002 0.000 0.223 12 D C -0.121 176.178 176.300 -0.002 0.000 1.186 12 D CA 0.094 54.094 54.000 0.001 0.000 0.821 12 D CB -0.468 40.332 40.800 0.001 0.000 1.072 12 D HN -0.076 nan 8.370 nan 0.000 0.518 13 T N 2.265 116.820 114.554 0.003 0.000 2.888 13 T HA 0.117 4.468 4.350 0.002 0.000 0.301 13 T C 0.420 175.111 174.700 -0.014 0.000 1.001 13 T CA -0.084 62.015 62.100 -0.002 0.000 1.147 13 T CB 1.308 70.184 68.868 0.014 0.000 0.931 13 T HN -0.078 nan 8.240 nan 0.000 0.541 14 K N 2.983 123.362 120.400 -0.035 0.000 2.118 14 K HA 0.497 4.818 4.320 0.002 0.000 0.264 14 K C -0.077 176.488 176.600 -0.059 0.000 1.000 14 K CA -0.452 55.805 56.287 -0.050 0.000 0.929 14 K CB 0.897 33.355 32.500 -0.071 0.000 1.021 14 K HN 0.491 nan 8.250 nan 0.000 0.463 15 L N 1.849 123.043 121.223 -0.048 0.000 2.342 15 L HA 0.543 4.884 4.340 0.002 0.000 0.271 15 L C -0.273 176.567 176.870 -0.049 0.000 1.008 15 L CA -1.318 53.500 54.840 -0.037 0.000 0.818 15 L CB 1.419 43.472 42.059 -0.011 0.000 1.296 15 L HN 0.408 nan 8.230 nan 0.000 0.427 16 I N 2.175 122.724 120.570 -0.036 0.000 2.495 16 I HA 0.723 4.894 4.170 0.002 0.000 0.277 16 I C 0.374 176.499 176.117 0.013 0.000 1.045 16 I CA 0.549 61.833 61.300 -0.027 0.000 1.135 16 I CB 0.368 38.343 38.000 -0.042 0.000 1.241 16 I HN 0.839 nan 8.210 nan 0.000 0.469 17 G N 6.545 115.349 108.800 0.007 0.000 2.527 17 G HA2 -0.325 3.636 3.960 0.002 0.000 0.262 17 G HA3 -0.325 3.636 3.960 0.002 0.000 0.262 17 G C 0.294 175.207 174.900 0.021 0.000 1.153 17 G CA 0.411 45.523 45.100 0.020 0.000 0.954 17 G HN 1.160 nan 8.290 nan 0.000 0.552 18 N N 0.437 119.156 118.700 0.030 0.000 2.200 18 N HA 0.282 5.023 4.740 0.002 0.000 0.224 18 N C 0.812 176.326 175.510 0.007 0.000 1.179 18 N CA 0.140 53.196 53.050 0.010 0.000 0.877 18 N CB 0.069 38.553 38.487 -0.006 0.000 1.072 18 N HN 0.681 nan 8.380 nan 0.000 0.519 19 M N 0.611 120.241 119.600 0.049 0.000 2.197 19 M HA 0.507 4.988 4.480 0.002 0.000 0.305 19 M C 0.013 176.366 176.300 0.089 0.000 1.162 19 M CA -0.679 54.677 55.300 0.093 0.000 1.099 19 M CB 1.212 33.919 32.600 0.178 0.000 1.430 19 M HN 0.109 nan 8.290 nan 0.000 0.481 20 A N 1.818 124.715 122.820 0.128 0.000 2.276 20 A HA 0.531 4.852 4.320 0.002 0.000 0.316 20 A C -0.830 176.815 177.584 0.102 0.000 1.229 20 A CA -0.627 51.465 52.037 0.092 0.000 0.851 20 A CB 0.427 19.484 19.000 0.095 0.000 1.165 20 A HN 0.716 nan 8.150 nan 0.000 0.513 21 L N 4.354 125.525 121.223 -0.087 0.000 2.415 21 L HA 0.231 4.572 4.340 0.002 0.000 0.269 21 L C -0.687 176.078 176.870 -0.174 0.000 1.244 21 L CA -0.076 54.521 54.840 -0.405 0.000 1.113 21 L CB -0.540 41.264 42.059 -0.425 0.000 1.352 21 L HN 0.523 nan 8.230 nan 0.000 0.433 22 L N 5.870 127.132 121.223 0.065 0.000 2.371 22 L HA 0.464 4.805 4.340 0.002 0.000 0.272 22 L C -1.840 175.103 176.870 0.121 0.000 1.124 22 L CA -2.090 52.821 54.840 0.118 0.000 0.816 22 L CB 0.497 42.663 42.059 0.179 0.000 1.129 22 L HN 0.346 nan 8.230 nan 0.000 0.448 23 P HA 0.345 nan 4.420 nan 0.000 0.270 23 P C -0.746 176.611 177.300 0.096 0.000 1.223 23 P CA -0.083 63.056 63.100 0.066 0.000 0.785 23 P CB 0.670 32.393 31.700 0.038 0.000 0.923 24 I N -2.725 117.901 120.570 0.093 0.000 3.006 24 I HA 0.598 4.769 4.170 0.002 0.000 0.306 24 I C -0.819 175.341 176.117 0.072 0.000 1.250 24 I CA -1.529 59.824 61.300 0.089 0.000 0.996 24 I CB 2.853 40.921 38.000 0.114 0.000 1.261 24 I HN 0.019 nan 8.210 nan 0.000 0.442 25 R N 2.757 123.294 120.500 0.062 0.000 2.666 25 R HA 0.569 4.910 4.340 0.002 0.000 0.275 25 R C -0.887 175.451 176.300 0.063 0.000 1.266 25 R CA -0.020 56.109 56.100 0.049 0.000 1.401 25 R CB 0.555 30.873 30.300 0.031 0.000 1.145 25 R HN 0.821 nan 8.270 nan 0.000 0.581 26 S N 1.011 116.760 115.700 0.081 0.000 2.661 26 S HA 0.254 4.725 4.470 0.002 0.000 0.285 26 S C 0.229 174.857 174.600 0.047 0.000 1.138 26 S CA -0.643 57.622 58.200 0.108 0.000 0.855 26 S CB 2.062 65.407 63.200 0.242 0.000 1.136 26 S HN 0.649 nan 8.310 nan 0.000 0.484 27 Q N 0.213 119.982 119.800 -0.052 0.000 2.392 27 Q HA 0.268 4.609 4.340 0.002 0.000 0.219 27 Q C -0.484 175.461 176.000 -0.090 0.000 0.895 27 Q CA 0.090 55.820 55.803 -0.121 0.000 0.929 27 Q CB 0.157 28.757 28.738 -0.231 0.000 1.077 27 Q HN 0.682 nan 8.270 nan 0.000 0.532 28 F N 2.365 122.339 119.950 0.040 0.000 2.628 28 F HA -0.055 4.473 4.527 0.002 0.000 0.346 28 F C 0.852 176.676 175.800 0.041 0.000 1.188 28 F CA 0.368 58.397 58.000 0.049 0.000 1.376 28 F CB 0.363 39.394 39.000 0.053 0.000 1.104 28 F HN -0.238 nan 8.300 nan 0.000 0.616 29 K N 1.212 121.763 120.400 0.253 0.000 2.185 29 K HA 0.681 5.002 4.320 0.002 0.000 0.271 29 K C 0.171 176.848 176.600 0.129 0.000 1.013 29 K CA -0.251 56.123 56.287 0.145 0.000 0.943 29 K CB 1.239 33.805 32.500 0.109 0.000 0.998 29 K HN 0.853 nan 8.250 nan 0.000 0.468 30 G N 1.331 110.189 108.800 0.097 0.000 2.339 30 G HA2 0.028 3.989 3.960 0.002 0.000 0.302 30 G HA3 0.028 3.989 3.960 0.002 0.000 0.302 30 G C -2.668 172.278 174.900 0.077 0.000 1.425 30 G CA -0.914 44.241 45.100 0.092 0.000 0.899 30 G HN 0.373 nan 8.290 nan 0.000 0.619 31 P HA 0.251 nan 4.420 nan 0.000 0.245 31 P C 0.935 178.206 177.300 -0.048 0.000 1.212 31 P CA 0.928 64.023 63.100 -0.007 0.000 0.774 31 P CB 0.160 31.833 31.700 -0.046 0.000 0.999 32 A N 2.004 124.854 122.820 0.051 0.000 2.522 32 A HA 0.281 4.602 4.320 0.002 0.000 0.256 32 A C -1.942 175.655 177.584 0.020 0.000 1.086 32 A CA -0.777 51.294 52.037 0.056 0.000 0.763 32 A CB -1.023 18.135 19.000 0.264 0.000 1.024 32 A HN 0.132 nan 8.150 nan 0.000 0.502 33 P HA 0.052 nan 4.420 nan 0.000 0.272 33 P C -0.185 177.128 177.300 0.022 0.000 1.243 33 P CA 0.086 63.181 63.100 -0.009 0.000 0.803 33 P CB 0.389 32.076 31.700 -0.023 0.000 0.974 34 R N 1.027 121.536 120.500 0.016 0.000 2.265 34 R HA 0.288 4.629 4.340 0.002 0.000 0.319 34 R C 0.027 176.340 176.300 0.021 0.000 1.006 34 R CA -0.580 55.533 56.100 0.023 0.000 0.880 34 R CB 0.784 31.093 30.300 0.015 0.000 1.077 34 R HN 0.417 nan 8.270 nan 0.000 0.454 35 E N 1.475 121.692 120.200 0.028 0.000 2.227 35 E HA 0.065 4.416 4.350 0.002 0.000 0.282 35 E C 0.499 177.108 176.600 0.016 0.000 1.015 35 E CA -0.185 56.230 56.400 0.024 0.000 0.823 35 E CB 1.275 30.993 29.700 0.031 0.000 1.081 35 E HN 0.628 nan 8.360 nan 0.000 0.396 36 T N 1.276 115.837 114.554 0.012 0.000 2.953 36 T HA 0.156 4.507 4.350 0.002 0.000 0.247 36 T C 0.534 175.237 174.700 0.005 0.000 1.029 36 T CA 0.157 62.262 62.100 0.007 0.000 1.144 36 T CB -0.152 68.720 68.868 0.006 0.000 0.870 36 T HN 0.286 nan 8.240 nan 0.000 0.446 37 K N 2.289 122.692 120.400 0.006 0.000 2.285 37 K HA 0.041 4.362 4.320 0.002 0.000 0.255 37 K C 0.946 177.545 176.600 -0.001 0.000 1.000 37 K CA 0.453 56.741 56.287 0.003 0.000 0.887 37 K CB 0.233 32.736 32.500 0.005 0.000 0.997 37 K HN 0.416 nan 8.250 nan 0.000 0.510 38 D N -0.619 119.776 120.400 -0.008 0.000 2.371 38 D HA -0.056 4.585 4.640 0.002 0.000 0.221 38 D C -0.195 176.090 176.300 -0.025 0.000 0.986 38 D CA 0.589 54.579 54.000 -0.016 0.000 0.899 38 D CB 0.060 40.846 40.800 -0.022 0.000 0.902 38 D HN 0.266 nan 8.370 nan 0.000 0.530 39 T N 0.293 114.835 114.554 -0.021 0.000 2.993 39 T HA 0.452 4.803 4.350 0.002 0.000 0.312 39 T C -1.431 173.263 174.700 -0.010 0.000 1.115 39 T CA -1.017 61.065 62.100 -0.031 0.000 1.027 39 T CB 2.227 71.058 68.868 -0.062 0.000 1.116 39 T HN 0.175 nan 8.240 nan 0.000 0.464 40 D N 0.790 121.188 120.400 -0.003 0.000 2.450 40 D HA 0.452 5.093 4.640 0.002 0.000 0.238 40 D C 1.020 177.332 176.300 0.021 0.000 1.020 40 D CA -1.083 52.930 54.000 0.021 0.000 1.010 40 D CB 0.703 41.526 40.800 0.038 0.000 1.342 40 D HN 0.268 nan 8.370 nan 0.000 0.530 41 I N 0.610 121.209 120.570 0.048 0.000 2.730 41 I HA -0.198 3.973 4.170 0.002 0.000 0.266 41 I C 1.182 177.321 176.117 0.036 0.000 1.228 41 I CA 1.273 62.607 61.300 0.056 0.000 1.445 41 I CB -0.028 38.028 38.000 0.094 0.000 1.102 41 I HN 0.430 nan 8.210 nan 0.000 0.464 42 V N -0.202 119.728 119.914 0.026 0.000 3.052 42 V HA -0.087 4.034 4.120 0.002 0.000 0.254 42 V C 1.903 177.998 176.094 0.003 0.000 1.100 42 V CA 1.327 63.636 62.300 0.016 0.000 1.112 42 V CB -0.594 31.240 31.823 0.020 0.000 0.738 42 V HN 0.367 nan 8.190 nan 0.000 0.469 43 D N 0.021 120.413 120.400 -0.013 0.000 2.149 43 D HA -0.117 4.524 4.640 0.002 0.000 0.206 43 D C 2.020 178.282 176.300 -0.063 0.000 0.967 43 D CA 0.914 54.896 54.000 -0.031 0.000 0.848 43 D CB 0.137 40.903 40.800 -0.057 0.000 0.998 43 D HN 0.470 nan 8.370 nan 0.000 0.474 44 E N 0.996 121.128 120.200 -0.114 0.000 2.070 44 E HA -0.217 4.134 4.350 0.002 0.000 0.197 44 E C 2.009 178.450 176.600 -0.265 0.000 1.004 44 E CA 1.291 57.529 56.400 -0.269 0.000 0.805 44 E CB 0.033 29.645 29.700 -0.147 0.000 0.744 44 E HN 0.146 nan 8.360 nan 0.000 0.451 45 A N 0.563 123.356 122.820 -0.046 0.000 1.933 45 A HA -0.150 4.171 4.320 0.002 0.000 0.218 45 A C 2.122 179.765 177.584 0.098 0.000 1.175 45 A CA 1.162 53.230 52.037 0.052 0.000 0.628 45 A CB -0.437 18.594 19.000 0.051 0.000 0.814 45 A HN 0.315 nan 8.150 nan 0.000 0.444 46 I N -2.291 118.325 120.570 0.077 0.000 2.406 46 I HA -0.162 4.009 4.170 0.002 0.000 0.249 46 I C 2.403 178.661 176.117 0.236 0.000 1.122 46 I CA 1.091 62.484 61.300 0.154 0.000 1.431 46 I CB -0.315 37.740 38.000 0.091 0.000 1.087 46 I HN 0.495 nan 8.210 nan 0.000 0.424 47 Y N 1.213 121.494 120.300 -0.031 0.000 2.181 47 Y HA -0.298 4.252 4.550 0.001 0.000 0.288 47 Y C 2.193 178.123 175.900 0.050 0.000 1.146 47 Y CA 1.679 59.741 58.100 -0.063 0.000 1.164 47 Y CB -0.389 37.912 38.460 -0.264 0.000 0.982 47 Y HN 0.131 nan 8.280 nan 0.000 0.515 48 Y N -1.833 118.451 120.300 -0.025 0.000 2.397 48 Y HA -0.060 4.491 4.550 0.001 0.000 0.292 48 Y C 2.219 178.077 175.900 -0.069 0.000 1.115 48 Y CA 0.015 58.022 58.100 -0.155 0.000 1.208 48 Y CB -1.602 36.832 38.460 -0.043 0.000 1.046 48 Y HN 0.188 nan 8.280 nan 0.000 0.552 49 F N 1.868 121.838 119.950 0.032 0.000 2.077 49 F HA -0.453 4.075 4.527 0.001 0.000 0.292 49 F C 2.195 177.906 175.800 -0.147 0.000 1.120 49 F CA 2.471 60.425 58.000 -0.077 0.000 1.246 49 F CB -0.513 38.466 39.000 -0.036 0.000 0.941 49 F HN -0.052 nan 8.300 nan 0.000 0.514 50 K N -0.241 119.976 120.400 -0.306 0.000 2.144 50 K HA -0.272 4.049 4.320 0.002 0.000 0.209 50 K C 2.143 178.731 176.600 -0.020 0.000 1.047 50 K CA 1.654 57.654 56.287 -0.479 0.000 0.927 50 K CB -0.623 31.658 32.500 -0.365 0.000 0.716 50 K HN 0.502 nan 8.250 nan 0.000 0.454 51 A N 1.199 124.055 122.820 0.061 0.000 1.871 51 A HA -0.060 4.261 4.320 0.002 0.000 0.211 51 A C 1.847 179.683 177.584 0.420 0.000 1.207 51 A CA 0.817 53.047 52.037 0.322 0.000 0.620 51 A CB -0.330 18.855 19.000 0.308 0.000 0.860 51 A HN 0.148 nan 8.150 nan 0.000 0.450 52 N N 0.429 119.270 118.700 0.235 0.000 2.094 52 N HA -0.159 4.582 4.740 0.002 0.000 0.191 52 N C 1.752 177.425 175.510 0.272 0.000 1.023 52 N CA 1.526 54.719 53.050 0.238 0.000 0.857 52 N CB -0.710 37.717 38.487 -0.100 0.000 1.013 52 N HN 0.224 nan 8.380 nan 0.000 0.426 53 V N 0.498 120.293 119.914 -0.199 0.000 2.439 53 V HA -0.247 3.874 4.120 0.002 0.000 0.253 53 V C 1.604 177.707 176.094 0.015 0.000 1.074 53 V CA 1.592 63.747 62.300 -0.241 0.000 1.076 53 V CB -0.583 30.712 31.823 -0.881 0.000 0.664 53 V HN 0.194 nan 8.190 nan 0.000 0.461 54 F N -1.224 118.830 119.950 0.173 0.000 2.407 54 F HA 0.132 4.659 4.527 0.001 0.000 0.299 54 F C 1.047 176.858 175.800 0.018 0.000 1.097 54 F CA 0.152 58.193 58.000 0.067 0.000 1.422 54 F CB -0.243 38.737 39.000 -0.033 0.000 1.067 54 F HN 0.090 nan 8.300 nan 0.000 0.539 55 F N 0.542 120.679 119.950 0.311 0.000 2.506 55 F HA 0.109 4.637 4.527 0.002 0.000 0.351 55 F C 1.328 177.168 175.800 0.067 0.000 1.136 55 F CA 0.155 58.277 58.000 0.204 0.000 1.298 55 F CB 0.573 39.732 39.000 0.265 0.000 1.145 55 F HN -0.335 nan 8.300 nan 0.000 0.593 56 K N 0.695 121.177 120.400 0.137 0.000 2.370 56 K HA 0.189 4.510 4.320 0.002 0.000 0.194 56 K C -0.545 176.060 176.600 0.010 0.000 1.070 56 K CA 0.379 56.679 56.287 0.022 0.000 0.998 56 K CB 0.225 32.727 32.500 0.004 0.000 0.911 56 K HN 0.386 nan 8.250 nan 0.000 0.533 57 N N -0.116 118.652 118.700 0.114 0.000 2.296 57 N HA 0.156 4.897 4.740 0.002 0.000 0.294 57 N C -1.742 173.857 175.510 0.147 0.000 1.033 57 N CA -0.457 52.649 53.050 0.092 0.000 0.839 57 N CB 1.731 40.267 38.487 0.082 0.000 1.395 57 N HN -0.071 nan 8.380 nan 0.000 0.479 58 Y N 0.613 120.892 120.300 -0.035 0.000 2.346 58 Y HA 0.154 4.704 4.550 0.001 0.000 0.332 58 Y C -0.299 175.634 175.900 0.055 0.000 0.985 58 Y CA -0.722 57.374 58.100 -0.007 0.000 1.112 58 Y CB 1.310 39.744 38.460 -0.044 0.000 1.170 58 Y HN 0.439 nan 8.280 nan 0.000 0.447 59 E N 7.125 127.340 120.200 0.026 0.000 2.167 59 E HA 0.268 4.619 4.350 0.002 0.000 0.284 59 E C -0.959 175.810 176.600 0.282 0.000 1.016 59 E CA -0.463 56.010 56.400 0.122 0.000 0.817 59 E CB 0.684 30.392 29.700 0.012 0.000 1.080 59 E HN 0.725 nan 8.360 nan 0.000 0.397 60 I N 6.164 126.894 120.570 0.265 0.000 2.406 60 I HA -0.002 4.169 4.170 0.002 0.000 0.293 60 I C 1.179 177.394 176.117 0.163 0.000 1.101 60 I CA 0.093 61.556 61.300 0.273 0.000 1.334 60 I CB 0.582 38.677 38.000 0.159 0.000 1.421 60 I HN 0.565 nan 8.210 nan 0.000 0.513 61 K N 4.424 124.934 120.400 0.183 0.000 2.166 61 K HA 0.018 4.339 4.320 0.002 0.000 0.201 61 K C 0.195 176.835 176.600 0.066 0.000 1.052 61 K CA 0.695 57.018 56.287 0.059 0.000 0.969 61 K CB 0.085 32.559 32.500 -0.043 0.000 0.761 61 K HN 0.737 nan 8.250 nan 0.000 0.459 62 N N -1.291 117.474 118.700 0.107 0.000 2.972 62 N HA -0.012 4.729 4.740 0.002 0.000 0.262 62 N C 0.056 175.615 175.510 0.083 0.000 1.478 62 N CA -0.742 52.355 53.050 0.079 0.000 0.841 62 N CB 0.565 39.098 38.487 0.078 0.000 1.512 62 N HN -0.210 nan 8.380 nan 0.000 0.548 63 E N -0.748 119.488 120.200 0.059 0.000 2.338 63 E HA -0.071 4.280 4.350 0.002 0.000 0.197 63 E C 1.249 177.898 176.600 0.081 0.000 1.007 63 E CA 1.122 57.550 56.400 0.047 0.000 0.849 63 E CB -0.434 29.286 29.700 0.034 0.000 0.774 63 E HN 0.618 nan 8.360 nan 0.000 0.506 64 A N 2.152 125.038 122.820 0.108 0.000 1.969 64 A HA -0.166 4.155 4.320 0.002 0.000 0.218 64 A C 1.770 179.451 177.584 0.160 0.000 1.169 64 A CA 1.417 53.535 52.037 0.136 0.000 0.635 64 A CB -0.225 18.858 19.000 0.139 0.000 0.810 64 A HN 0.050 nan 8.150 nan 0.000 0.445 65 D N -0.101 120.408 120.400 0.183 0.000 2.144 65 D HA -0.134 4.507 4.640 0.002 0.000 0.199 65 D C 2.065 178.442 176.300 0.128 0.000 0.984 65 D CA 1.012 55.140 54.000 0.213 0.000 0.834 65 D CB -0.330 40.687 40.800 0.361 0.000 0.955 65 D HN 0.442 nan 8.370 nan 0.000 0.465 66 R N 0.101 120.651 120.500 0.083 0.000 2.152 66 R HA -0.048 4.293 4.340 0.002 0.000 0.232 66 R C 2.099 178.564 176.300 0.275 0.000 1.117 66 R CA 1.066 57.193 56.100 0.045 0.000 0.981 66 R CB -0.215 29.913 30.300 -0.286 0.000 0.870 66 R HN 0.166 nan 8.270 nan 0.000 0.451 67 T N 1.365 116.045 114.554 0.210 0.000 2.894 67 T HA -0.058 4.293 4.350 0.002 0.000 0.258 67 T C 1.695 176.512 174.700 0.196 0.000 1.043 67 T CA 0.477 62.709 62.100 0.220 0.000 1.141 67 T CB -0.144 68.838 68.868 0.190 0.000 0.873 67 T HN 0.054 nan 8.240 nan 0.000 0.449 68 L N 1.638 122.952 121.223 0.152 0.000 1.989 68 L HA -0.016 4.325 4.340 0.002 0.000 0.211 68 L C 2.158 179.057 176.870 0.048 0.000 1.071 68 L CA 1.570 56.471 54.840 0.103 0.000 0.749 68 L CB -0.907 41.222 42.059 0.117 0.000 0.890 68 L HN 0.253 nan 8.230 nan 0.000 0.431 69 I N -1.629 118.964 120.570 0.039 0.000 2.118 69 I HA -0.401 3.770 4.170 0.002 0.000 0.241 69 I C 2.433 178.633 176.117 0.137 0.000 1.070 69 I CA 2.049 63.387 61.300 0.063 0.000 1.327 69 I CB -0.545 37.556 38.000 0.169 0.000 1.034 69 I HN 0.377 nan 8.210 nan 0.000 0.405 70 Y N 1.571 121.956 120.300 0.142 0.000 2.128 70 Y HA -0.261 4.290 4.550 0.001 0.000 0.284 70 Y C 2.398 178.314 175.900 0.027 0.000 1.154 70 Y CA 1.801 59.950 58.100 0.082 0.000 1.149 70 Y CB -0.235 38.277 38.460 0.087 0.000 0.976 70 Y HN 0.038 nan 8.280 nan 0.000 0.505 71 I N -0.887 119.747 120.570 0.105 0.000 2.286 71 I HA -0.341 3.830 4.170 0.002 0.000 0.248 71 I C 2.191 178.293 176.117 -0.024 0.000 1.115 71 I CA 1.733 63.054 61.300 0.036 0.000 1.392 71 I CB -0.814 37.223 38.000 0.062 0.000 1.065 71 I HN 0.235 nan 8.210 nan 0.000 0.418 72 T N 1.555 116.085 114.554 -0.040 0.000 2.674 72 T HA -0.133 4.218 4.350 0.002 0.000 0.265 72 T C 1.986 176.680 174.700 -0.011 0.000 1.039 72 T CA 1.323 63.399 62.100 -0.039 0.000 1.150 72 T CB -0.418 68.265 68.868 -0.309 0.000 0.864 72 T HN 0.236 nan 8.240 nan 0.000 0.427 73 L N -0.280 120.913 121.223 -0.050 0.000 2.127 73 L HA -0.140 4.201 4.340 0.002 0.000 0.211 73 L C 2.383 179.150 176.870 -0.173 0.000 1.089 73 L CA 1.474 56.279 54.840 -0.057 0.000 0.757 73 L CB -0.533 41.452 42.059 -0.122 0.000 0.899 73 L HN 0.298 nan 8.230 nan 0.000 0.434 74 Y N 0.326 120.375 120.300 -0.419 0.000 2.263 74 Y HA -0.151 4.400 4.550 0.002 0.000 0.292 74 Y C 2.339 178.031 175.900 -0.346 0.000 1.130 74 Y CA 1.009 58.823 58.100 -0.477 0.000 1.179 74 Y CB -0.077 38.048 38.460 -0.558 0.000 0.998 74 Y HN 0.008 nan 8.280 nan 0.000 0.532 75 I N -0.768 119.583 120.570 -0.364 0.000 2.194 75 I HA -0.384 3.787 4.170 0.002 0.000 0.246 75 I C 2.374 178.143 176.117 -0.580 0.000 1.093 75 I CA 1.720 62.680 61.300 -0.567 0.000 1.355 75 I CB -0.510 37.047 38.000 -0.740 0.000 1.046 75 I HN 0.147 nan 8.210 nan 0.000 0.413 76 S N 0.137 115.641 115.700 -0.326 0.000 2.382 76 S HA -0.161 4.310 4.470 0.002 0.000 0.228 76 S C 1.856 176.327 174.600 -0.214 0.000 1.027 76 S CA 1.077 59.204 58.200 -0.123 0.000 0.991 76 S CB -0.185 63.063 63.200 0.080 0.000 0.823 76 S HN 0.410 nan 8.310 nan 0.000 0.469 77 E N 0.780 120.766 120.200 -0.357 0.000 2.051 77 E HA -0.097 4.254 4.350 0.002 0.000 0.192 77 E C 2.355 178.718 176.600 -0.394 0.000 0.991 77 E CA 0.830 57.008 56.400 -0.370 0.000 0.799 77 E CB -0.717 28.651 29.700 -0.554 0.000 0.748 77 E HN 0.494 nan 8.360 nan 0.000 0.449 78 C N 0.883 119.815 119.300 -0.613 0.000 2.413 78 C HA -0.091 4.370 4.460 0.002 0.000 0.277 78 C C 2.834 177.654 174.990 -0.282 0.000 1.265 78 C CA 0.429 59.168 59.018 -0.464 0.000 1.752 78 C CB -1.181 26.239 27.740 -0.534 0.000 1.998 78 C HN 0.361 nan 8.230 nan 0.000 0.489 79 L N 0.272 121.331 121.223 -0.273 0.000 2.201 79 L HA -0.123 4.218 4.340 0.002 0.000 0.212 79 L C 2.539 179.358 176.870 -0.084 0.000 1.105 79 L CA 1.114 55.860 54.840 -0.156 0.000 0.775 79 L CB -0.577 41.431 42.059 -0.084 0.000 0.913 79 L HN 0.234 nan 8.230 nan 0.000 0.440 80 K N 0.499 120.847 120.400 -0.087 0.000 2.032 80 K HA -0.183 4.138 4.320 0.002 0.000 0.209 80 K C 2.068 178.649 176.600 -0.031 0.000 1.048 80 K CA 1.492 57.754 56.287 -0.041 0.000 0.927 80 K CB -0.014 32.467 32.500 -0.033 0.000 0.712 80 K HN -0.023 nan 8.250 nan 0.000 0.441 81 K N -0.184 120.188 120.400 -0.045 0.000 1.991 81 K HA 0.058 4.379 4.320 0.002 0.000 0.208 81 K C 1.703 178.296 176.600 -0.012 0.000 1.038 81 K CA 0.658 56.934 56.287 -0.018 0.000 0.943 81 K CB -0.577 31.915 32.500 -0.013 0.000 0.736 81 K HN -0.080 nan 8.250 nan 0.000 0.440 82 L N 2.075 123.278 121.223 -0.033 0.000 2.283 82 L HA -0.269 4.072 4.340 0.002 0.000 0.217 82 L C 2.312 179.158 176.870 -0.040 0.000 1.104 82 L CA 1.629 56.458 54.840 -0.019 0.000 0.772 82 L CB -0.638 41.359 42.059 -0.102 0.000 0.899 82 L HN 0.367 nan 8.230 nan 0.000 0.439 83 Q N -0.370 119.406 119.800 -0.039 0.000 2.050 83 Q HA -0.172 4.169 4.340 0.002 0.000 0.202 83 Q C 0.307 176.303 176.000 -0.006 0.000 0.980 83 Q CA 1.327 57.113 55.803 -0.028 0.000 0.840 83 Q CB 0.200 28.930 28.738 -0.014 0.000 0.898 83 Q HN 0.183 nan 8.270 nan 0.000 0.424 84 K N 1.389 121.796 120.400 0.012 0.000 2.291 84 K HA 0.242 4.563 4.320 0.002 0.000 0.242 84 K C -0.900 175.730 176.600 0.050 0.000 1.098 84 K CA -0.118 56.184 56.287 0.026 0.000 1.036 84 K CB 0.494 33.005 32.500 0.019 0.000 1.655 84 K HN 0.359 nan 8.250 nan 0.000 0.432 85 C N -0.454 118.894 119.300 0.080 0.000 3.284 85 C HA 0.487 4.948 4.460 0.002 0.000 0.338 85 C C -0.911 174.170 174.990 0.151 0.000 1.237 85 C CA -1.112 57.976 59.018 0.116 0.000 1.276 85 C CB 0.872 28.713 27.740 0.169 0.000 1.601 85 C HN 0.620 nan 8.230 nan 0.000 0.494 86 N N 1.938 120.707 118.700 0.116 0.000 2.735 86 N HA 0.598 5.339 4.740 0.002 0.000 0.312 86 N C -0.785 174.771 175.510 0.076 0.000 1.843 86 N CA 0.326 53.443 53.050 0.111 0.000 0.945 86 N CB 1.022 39.548 38.487 0.065 0.000 1.299 86 N HN 1.237 nan 8.380 nan 0.000 0.489 87 S N -1.838 113.904 115.700 0.070 0.000 2.798 87 S HA 0.074 4.545 4.470 0.002 0.000 0.291 87 S C -0.118 174.124 174.600 -0.597 0.000 0.894 87 S CA -1.044 57.075 58.200 -0.135 0.000 0.838 87 S CB 0.717 63.854 63.200 -0.105 0.000 1.047 87 S HN 0.194 nan 8.310 nan 0.000 0.482 88 K N 1.024 120.961 120.400 -0.771 0.000 2.504 88 K HA 0.007 4.328 4.320 0.002 0.000 0.195 88 K C 1.656 177.899 176.600 -0.595 0.000 1.036 88 K CA 1.441 57.018 56.287 -1.183 0.000 0.984 88 K CB -0.272 31.854 32.500 -0.624 0.000 0.788 88 K HN 0.696 nan 8.250 nan 0.000 0.488 89 S N -0.604 114.880 115.700 -0.361 0.000 2.412 89 S HA -0.112 4.359 4.470 0.002 0.000 0.223 89 S C 2.040 176.547 174.600 -0.155 0.000 1.048 89 S CA 0.008 58.087 58.200 -0.201 0.000 0.954 89 S CB -0.227 62.895 63.200 -0.131 0.000 0.840 89 S HN 0.356 nan 8.310 nan 0.000 0.503 90 Q N 1.697 121.412 119.800 -0.141 0.000 2.061 90 Q HA -0.089 4.252 4.340 0.002 0.000 0.204 90 Q C 2.233 178.207 176.000 -0.044 0.000 0.984 90 Q CA 1.904 57.667 55.803 -0.066 0.000 0.846 90 Q CB -1.053 27.665 28.738 -0.034 0.000 0.902 90 Q HN 0.684 nan 8.270 nan 0.000 0.421 91 G N 0.575 109.327 108.800 -0.081 0.000 2.469 91 G HA2 -0.306 3.655 3.960 0.002 0.000 0.220 91 G HA3 -0.306 3.655 3.960 0.002 0.000 0.220 91 G C 1.107 176.019 174.900 0.021 0.000 1.136 91 G CA 1.025 46.147 45.100 0.036 0.000 0.759 91 G HN 0.499 nan 8.290 nan 0.000 0.562 92 E N 0.053 120.222 120.200 -0.051 0.000 2.118 92 E HA -0.138 4.213 4.350 0.002 0.000 0.195 92 E C 2.581 179.219 176.600 0.063 0.000 0.992 92 E CA 0.901 57.304 56.400 0.003 0.000 0.804 92 E CB 0.038 29.717 29.700 -0.035 0.000 0.741 92 E HN 0.215 nan 8.360 nan 0.000 0.458 93 K N 0.849 121.275 120.400 0.043 0.000 2.007 93 K HA -0.118 4.203 4.320 0.002 0.000 0.206 93 K C 2.053 178.731 176.600 0.130 0.000 1.047 93 K CA 1.117 57.455 56.287 0.086 0.000 0.937 93 K CB -0.364 32.160 32.500 0.040 0.000 0.718 93 K HN 0.088 nan 8.250 nan 0.000 0.438 94 E N 0.533 120.785 120.200 0.086 0.000 2.171 94 E HA -0.182 4.169 4.350 0.002 0.000 0.197 94 E C 1.878 178.531 176.600 0.089 0.000 0.997 94 E CA 1.323 57.772 56.400 0.080 0.000 0.810 94 E CB -0.146 29.590 29.700 0.060 0.000 0.738 94 E HN 0.066 nan 8.360 nan 0.000 0.467 95 M N -0.957 118.700 119.600 0.095 0.000 2.229 95 M HA -0.096 4.385 4.480 0.002 0.000 0.264 95 M C 1.738 178.106 176.300 0.114 0.000 1.063 95 M CA 1.220 56.573 55.300 0.088 0.000 1.114 95 M CB -0.204 32.440 32.600 0.074 0.000 1.387 95 M HN 0.193 nan 8.290 nan 0.000 0.420 96 Y N -0.020 120.305 120.300 0.041 0.000 2.109 96 Y HA -0.201 4.350 4.550 0.002 0.000 0.285 96 Y C 2.218 178.140 175.900 0.036 0.000 1.131 96 Y CA 2.288 60.409 58.100 0.036 0.000 1.121 96 Y CB -0.846 37.649 38.460 0.058 0.000 0.987 96 Y HN 0.184 nan 8.280 nan 0.000 0.495 97 T N 2.376 116.981 114.554 0.084 0.000 2.635 97 T HA -0.244 4.107 4.350 0.002 0.000 0.267 97 T C 1.964 176.638 174.700 -0.045 0.000 1.040 97 T CA 1.603 63.703 62.100 0.000 0.000 1.156 97 T CB -0.817 68.096 68.868 0.076 0.000 0.863 97 T HN 0.306 nan 8.240 nan 0.000 0.430 98 L N 1.309 122.554 121.223 0.036 0.000 2.021 98 L HA -0.125 4.216 4.340 0.002 0.000 0.215 98 L C 2.666 179.656 176.870 0.200 0.000 1.074 98 L CA 2.463 57.381 54.840 0.130 0.000 0.760 98 L CB -1.636 40.522 42.059 0.164 0.000 0.889 98 L HN 0.441 nan 8.230 nan 0.000 0.433 99 G N -0.370 108.480 108.800 0.084 0.000 2.443 99 G HA2 -0.200 3.761 3.960 0.002 0.000 0.219 99 G HA3 -0.200 3.761 3.960 0.002 0.000 0.219 99 G C 1.478 176.302 174.900 -0.127 0.000 1.131 99 G CA 0.534 45.629 45.100 -0.008 0.000 0.775 99 G HN 0.375 nan 8.290 nan 0.000 0.547 100 I N 1.977 122.409 120.570 -0.230 0.000 2.716 100 I HA 0.012 4.183 4.170 0.002 0.000 0.259 100 I C 1.735 177.775 176.117 -0.129 0.000 1.172 100 I CA 0.657 61.820 61.300 -0.229 0.000 1.478 100 I CB -1.422 36.380 38.000 -0.330 0.000 1.104 100 I HN 0.166 nan 8.210 nan 0.000 0.439 101 T N 1.163 115.645 114.554 -0.120 0.000 2.908 101 T HA -0.053 4.298 4.350 0.002 0.000 0.301 101 T C 0.487 175.063 174.700 -0.207 0.000 1.019 101 T CA -0.328 61.661 62.100 -0.185 0.000 1.152 101 T CB 0.431 69.127 68.868 -0.286 0.000 0.966 101 T HN 0.193 nan 8.240 nan 0.000 0.540 102 N N 3.258 121.847 118.700 -0.184 0.000 2.405 102 N HA 0.113 4.854 4.740 0.002 0.000 0.260 102 N C -0.993 174.421 175.510 -0.160 0.000 1.152 102 N CA -0.199 52.785 53.050 -0.111 0.000 0.948 102 N CB -0.127 38.317 38.487 -0.071 0.000 1.111 102 N HN 0.556 nan 8.380 nan 0.000 0.485 103 F N 3.836 123.799 119.950 0.022 0.000 2.378 103 F HA 0.426 4.954 4.527 0.002 0.000 0.325 103 F C -1.231 174.612 175.800 0.071 0.000 1.097 103 F CA -1.593 56.449 58.000 0.068 0.000 1.079 103 F CB 0.829 39.902 39.000 0.123 0.000 1.240 103 F HN 0.408 nan 8.300 nan 0.000 0.519 104 P HA 0.137 nan 4.420 nan 0.000 0.268 104 P C -0.798 176.606 177.300 0.173 0.000 1.205 104 P CA 0.197 63.434 63.100 0.229 0.000 0.771 104 P CB 0.792 32.661 31.700 0.282 0.000 0.858 105 I N -0.373 120.142 120.570 -0.091 0.000 3.100 105 I HA 0.661 4.832 4.170 0.002 0.000 0.312 105 I C -2.779 172.832 176.117 -0.844 0.000 1.063 105 I CA -3.769 57.243 61.300 -0.480 0.000 1.031 105 I CB 1.406 39.227 38.000 -0.297 0.000 1.243 105 I HN 0.005 nan 8.210 nan 0.000 0.483 106 P HA 0.121 nan 4.420 nan 0.000 0.265 106 P C 0.629 177.792 177.300 -0.228 0.000 1.187 106 P CA 1.501 64.145 63.100 -0.760 0.000 0.766 106 P CB 0.617 32.070 31.700 -0.412 0.000 0.820 107 G N 1.524 110.310 108.800 -0.022 0.000 2.299 107 G HA2 -0.221 3.740 3.960 0.002 0.000 0.237 107 G HA3 -0.221 3.740 3.960 0.002 0.000 0.237 107 G C 0.009 174.932 174.900 0.037 0.000 1.027 107 G CA -0.240 44.873 45.100 0.021 0.000 0.619 107 G HN 0.566 nan 8.290 nan 0.000 0.513 108 E N 1.676 121.892 120.200 0.026 0.000 2.319 108 E HA 0.445 4.796 4.350 0.002 0.000 0.268 108 E C -2.616 174.048 176.600 0.107 0.000 1.050 108 E CA -1.844 54.587 56.400 0.053 0.000 0.878 108 E CB 0.986 30.706 29.700 0.035 0.000 1.066 108 E HN 0.145 nan 8.360 nan 0.000 0.406 109 P HA 0.127 nan 4.420 nan 0.000 0.276 109 P C 0.217 177.577 177.300 0.100 0.000 1.243 109 P CA 0.353 63.504 63.100 0.086 0.000 0.768 109 P CB 0.767 32.501 31.700 0.056 0.000 0.856 110 G N 2.392 111.260 108.800 0.113 0.000 2.183 110 G HA2 -0.200 3.761 3.960 0.002 0.000 0.168 110 G HA3 -0.200 3.761 3.960 0.002 0.000 0.168 110 G C -0.471 174.525 174.900 0.160 0.000 1.008 110 G CA -0.631 44.535 45.100 0.111 0.000 0.677 110 G HN 0.491 nan 8.290 nan 0.000 0.498 111 F N 4.242 124.208 119.950 0.027 0.000 2.347 111 F HA 0.626 5.153 4.527 0.000 0.000 0.366 111 F C -1.882 173.917 175.800 -0.002 0.000 1.107 111 F CA -2.836 55.170 58.000 0.010 0.000 1.058 111 F CB 1.741 40.740 39.000 -0.002 0.000 1.236 111 F HN -0.023 nan 8.300 nan 0.000 0.456 112 P HA 0.093 nan 4.420 nan 0.000 0.270 112 P C 0.214 177.210 177.300 -0.507 0.000 1.223 112 P CA 0.146 63.018 63.100 -0.381 0.000 0.785 112 P CB 1.201 32.716 31.700 -0.307 0.000 0.923 113 L N -2.155 118.967 121.223 -0.168 0.000 4.291 113 L HA -0.231 4.110 4.340 0.002 0.000 0.413 113 L C 1.171 178.170 176.870 0.216 0.000 1.162 113 L CA 0.139 54.990 54.840 0.018 0.000 0.961 113 L CB -2.343 39.754 42.059 0.064 0.000 2.095 113 L HN 0.388 nan 8.230 nan 0.000 0.838 114 N N 0.902 119.725 118.700 0.205 0.000 2.430 114 N HA -0.068 4.673 4.740 0.002 0.000 0.186 114 N C 1.726 177.378 175.510 0.237 0.000 1.032 114 N CA 1.442 54.682 53.050 0.317 0.000 0.893 114 N CB 0.075 38.707 38.487 0.240 0.000 0.957 114 N HN 0.699 nan 8.380 nan 0.000 0.442 115 A N -0.480 122.447 122.820 0.178 0.000 2.208 115 A HA 0.176 4.497 4.320 0.002 0.000 0.209 115 A C 2.006 179.676 177.584 0.142 0.000 1.161 115 A CA 0.224 52.341 52.037 0.133 0.000 0.782 115 A CB 0.075 19.130 19.000 0.091 0.000 0.816 115 A HN 0.183 nan 8.150 nan 0.000 0.477 116 I N -2.507 118.190 120.570 0.211 0.000 3.718 116 I HA 0.124 4.295 4.170 0.002 0.000 0.297 116 I C -0.277 175.916 176.117 0.126 0.000 1.220 116 I CA 0.055 61.448 61.300 0.155 0.000 1.381 116 I CB 0.312 38.399 38.000 0.145 0.000 1.238 116 I HN 0.189 nan 8.210 nan 0.000 0.448 117 Y N 1.958 122.370 120.300 0.188 0.000 2.336 117 Y HA 0.478 5.031 4.550 0.005 0.000 0.335 117 Y C 0.739 176.704 175.900 0.107 0.000 1.046 117 Y CA -1.079 57.130 58.100 0.181 0.000 1.198 117 Y CB 0.607 39.252 38.460 0.308 0.000 1.182 117 Y HN -0.010 nan 8.280 nan 0.000 0.502 118 A N 4.713 127.628 122.820 0.160 0.000 2.462 118 A HA 0.228 4.549 4.320 0.002 0.000 0.243 118 A C 0.260 177.894 177.584 0.084 0.000 1.076 118 A CA -0.602 51.493 52.037 0.097 0.000 0.773 118 A CB 0.122 19.154 19.000 0.054 0.000 1.010 118 A HN 0.769 nan 8.150 nan 0.000 0.493 119 K N 3.253 123.685 120.400 0.053 0.000 2.144 119 K HA 0.369 4.690 4.320 0.002 0.000 0.270 119 K C -2.389 174.212 176.600 0.001 0.000 1.005 119 K CA -1.743 54.553 56.287 0.015 0.000 0.932 119 K CB 0.712 33.224 32.500 0.020 0.000 1.021 119 K HN 0.501 nan 8.250 nan 0.000 0.462 120 P HA -0.023 nan 4.420 nan 0.000 0.261 120 P C -0.267 177.028 177.300 -0.010 0.000 1.203 120 P CA 0.151 63.240 63.100 -0.019 0.000 0.767 120 P CB 1.005 32.684 31.700 -0.034 0.000 0.785 121 A N 4.091 126.908 122.820 -0.005 0.000 2.216 121 A HA -0.083 4.238 4.320 0.002 0.000 0.214 121 A C 0.738 178.320 177.584 -0.004 0.000 1.160 121 A CA 1.001 53.037 52.037 -0.002 0.000 0.725 121 A CB -0.929 18.072 19.000 0.000 0.000 0.784 121 A HN 0.823 nan 8.150 nan 0.000 0.472 122 N N -4.472 114.223 118.700 -0.008 0.000 3.348 122 N HA 0.214 4.955 4.740 0.002 0.000 0.233 122 N C -0.263 175.240 175.510 -0.011 0.000 1.440 122 N CA -0.300 52.745 53.050 -0.008 0.000 0.887 122 N CB 0.509 38.992 38.487 -0.007 0.000 1.410 122 N HN -0.207 nan 8.380 nan 0.000 0.502 123 K N -0.167 120.227 120.400 -0.010 0.000 2.218 123 K HA -0.148 4.173 4.320 0.002 0.000 0.205 123 K C 1.488 178.080 176.600 -0.013 0.000 1.046 123 K CA 1.817 58.096 56.287 -0.012 0.000 0.933 123 K CB -0.051 32.443 32.500 -0.009 0.000 0.728 123 K HN 0.612 nan 8.250 nan 0.000 0.454 124 Q N 0.110 119.903 119.800 -0.012 0.000 2.008 124 Q HA -0.141 4.200 4.340 0.002 0.000 0.196 124 Q C 1.913 177.904 176.000 -0.016 0.000 0.973 124 Q CA 1.473 57.269 55.803 -0.013 0.000 0.826 124 Q CB -0.131 28.600 28.738 -0.012 0.000 0.894 124 Q HN 0.456 nan 8.270 nan 0.000 0.439 125 E N 0.288 120.478 120.200 -0.016 0.000 2.171 125 E HA -0.260 4.091 4.350 0.002 0.000 0.197 125 E C 1.431 178.017 176.600 -0.023 0.000 0.997 125 E CA 1.624 58.013 56.400 -0.019 0.000 0.810 125 E CB -0.003 29.688 29.700 -0.016 0.000 0.738 125 E HN 0.396 nan 8.360 nan 0.000 0.467 126 D N -0.127 120.259 120.400 -0.024 0.000 2.084 126 D HA -0.159 4.482 4.640 0.002 0.000 0.196 126 D C 1.718 178.000 176.300 -0.031 0.000 0.985 126 D CA 1.379 55.360 54.000 -0.032 0.000 0.826 126 D CB 0.151 40.935 40.800 -0.028 0.000 0.978 126 D HN 0.180 nan 8.370 nan 0.000 0.456 127 E N -0.370 119.816 120.200 -0.022 0.000 2.106 127 E HA -0.118 4.233 4.350 0.002 0.000 0.192 127 E C 2.328 178.920 176.600 -0.013 0.000 0.984 127 E CA 0.625 57.014 56.400 -0.018 0.000 0.806 127 E CB 0.189 29.881 29.700 -0.013 0.000 0.750 127 E HN 0.212 nan 8.360 nan 0.000 0.458 128 V N 1.694 121.600 119.914 -0.012 0.000 2.237 128 V HA -0.313 3.808 4.120 0.002 0.000 0.245 128 V C 2.449 178.550 176.094 0.011 0.000 1.046 128 V CA 2.017 64.314 62.300 -0.006 0.000 1.007 128 V CB -0.484 31.328 31.823 -0.019 0.000 0.638 128 V HN 0.329 nan 8.190 nan 0.000 0.445 129 M N -0.378 119.222 119.600 -0.001 0.000 2.108 129 M HA -0.237 4.244 4.480 0.002 0.000 0.261 129 M C 2.475 178.756 176.300 -0.030 0.000 1.066 129 M CA 1.912 57.215 55.300 0.006 0.000 1.107 129 M CB -0.266 32.313 32.600 -0.035 0.000 1.356 129 M HN 0.168 nan 8.290 nan 0.000 0.406 130 R N -0.147 120.324 120.500 -0.048 0.000 2.127 130 R HA -0.139 4.202 4.340 0.002 0.000 0.238 130 R C 2.197 178.468 176.300 -0.048 0.000 1.134 130 R CA 1.474 57.536 56.100 -0.064 0.000 0.975 130 R CB -0.489 29.783 30.300 -0.047 0.000 0.865 130 R HN 0.546 nan 8.270 nan 0.000 0.447 131 A N 0.265 123.079 122.820 -0.010 0.000 1.872 131 A HA -0.198 4.123 4.320 0.002 0.000 0.214 131 A C 1.933 179.547 177.584 0.049 0.000 1.187 131 A CA 0.985 53.030 52.037 0.013 0.000 0.614 131 A CB -0.743 18.274 19.000 0.029 0.000 0.826 131 A HN 0.391 nan 8.150 nan 0.000 0.442 132 Y N 0.258 120.508 120.300 -0.084 0.000 2.165 132 Y HA -0.164 4.387 4.550 0.001 0.000 0.286 132 Y C 1.853 177.674 175.900 -0.132 0.000 1.155 132 Y CA 1.525 59.572 58.100 -0.088 0.000 1.164 132 Y CB -0.470 37.939 38.460 -0.086 0.000 0.978 132 Y HN 0.185 nan 8.280 nan 0.000 0.513 133 L N 0.326 121.388 121.223 -0.267 0.000 2.109 133 L HA -0.172 4.169 4.340 0.002 0.000 0.207 133 L C 2.665 179.356 176.870 -0.298 0.000 1.086 133 L CA 1.832 56.409 54.840 -0.438 0.000 0.760 133 L CB -1.100 40.673 42.059 -0.476 0.000 0.910 133 L HN 0.297 nan 8.230 nan 0.000 0.437 134 Q N -0.898 118.788 119.800 -0.190 0.000 2.167 134 Q HA -0.247 4.094 4.340 0.002 0.000 0.202 134 Q C 2.208 178.076 176.000 -0.220 0.000 0.970 134 Q CA 1.449 57.146 55.803 -0.178 0.000 0.855 134 Q CB 0.075 28.744 28.738 -0.114 0.000 0.911 134 Q HN 0.582 nan 8.270 nan 0.000 0.438 135 Q N 0.014 119.719 119.800 -0.157 0.000 2.083 135 Q HA -0.129 4.212 4.340 0.002 0.000 0.198 135 Q C 2.120 178.007 176.000 -0.188 0.000 0.969 135 Q CA 0.932 56.666 55.803 -0.116 0.000 0.838 135 Q CB 0.020 28.782 28.738 0.040 0.000 0.900 135 Q HN 0.431 nan 8.270 nan 0.000 0.436 136 L N 0.106 121.169 121.223 -0.267 0.000 2.046 136 L HA -0.183 4.158 4.340 0.002 0.000 0.208 136 L C 2.695 179.393 176.870 -0.287 0.000 1.077 136 L CA 1.233 55.908 54.840 -0.276 0.000 0.747 136 L CB -0.397 41.420 42.059 -0.402 0.000 0.896 136 L HN 0.201 nan 8.230 nan 0.000 0.432 137 R N -0.385 119.865 120.500 -0.416 0.000 2.120 137 R HA -0.175 4.166 4.340 0.002 0.000 0.234 137 R C 2.310 178.402 176.300 -0.346 0.000 1.123 137 R CA 1.322 57.028 56.100 -0.657 0.000 0.975 137 R CB -0.198 29.638 30.300 -0.773 0.000 0.866 137 R HN 0.555 nan 8.270 nan 0.000 0.446 138 Q N -0.101 119.451 119.800 -0.414 0.000 2.020 138 Q HA -0.168 4.173 4.340 0.002 0.000 0.198 138 Q C 1.980 177.709 176.000 -0.452 0.000 0.974 138 Q CA 1.054 56.482 55.803 -0.625 0.000 0.829 138 Q CB -0.062 27.884 28.738 -1.319 0.000 0.894 138 Q HN 0.141 nan 8.270 nan 0.000 0.433 139 E N 0.721 120.763 120.200 -0.264 0.000 2.085 139 E HA -0.150 4.201 4.350 0.002 0.000 0.194 139 E C 1.860 178.481 176.600 0.036 0.000 0.994 139 E CA 1.737 58.173 56.400 0.061 0.000 0.801 139 E CB -0.261 29.505 29.700 0.110 0.000 0.743 139 E HN 0.183 nan 8.360 nan 0.000 0.453 140 T N -0.700 113.847 114.554 -0.011 0.000 2.788 140 T HA -0.100 4.251 4.350 0.002 0.000 0.268 140 T C 1.571 176.290 174.700 0.033 0.000 1.044 140 T CA 1.295 63.411 62.100 0.026 0.000 1.139 140 T CB -0.572 68.340 68.868 0.074 0.000 0.867 140 T HN 0.418 nan 8.240 nan 0.000 0.454 141 G N 1.812 110.650 108.800 0.064 0.000 2.404 141 G HA2 -0.066 3.895 3.960 0.002 0.000 0.214 141 G HA3 -0.066 3.895 3.960 0.002 0.000 0.214 141 G C 1.551 176.466 174.900 0.025 0.000 1.189 141 G CA 0.748 45.869 45.100 0.036 0.000 0.789 141 G HN 0.583 nan 8.290 nan 0.000 0.533 142 L N -1.076 120.195 121.223 0.079 0.000 2.201 142 L HA 0.205 4.546 4.340 0.002 0.000 0.212 142 L C 2.614 179.521 176.870 0.062 0.000 1.105 142 L CA 1.284 56.190 54.840 0.110 0.000 0.775 142 L CB -0.270 41.926 42.059 0.229 0.000 0.913 142 L HN 0.063 nan 8.230 nan 0.000 0.440 143 R N 0.002 120.529 120.500 0.046 0.000 2.115 143 R HA 0.037 4.378 4.340 0.002 0.000 0.226 143 R C 2.294 178.563 176.300 -0.050 0.000 1.100 143 R CA 1.081 57.189 56.100 0.013 0.000 0.980 143 R CB -0.160 30.151 30.300 0.017 0.000 0.875 143 R HN 0.457 nan 8.270 nan 0.000 0.445 144 L N -0.146 121.015 121.223 -0.103 0.000 2.395 144 L HA -0.147 4.194 4.340 0.002 0.000 0.218 144 L C 1.801 178.539 176.870 -0.220 0.000 1.130 144 L CA 0.620 55.311 54.840 -0.248 0.000 0.826 144 L CB -0.033 41.828 42.059 -0.328 0.000 0.941 144 L HN 0.383 nan 8.230 nan 0.000 0.451 145 C N -0.022 119.246 119.300 -0.053 0.000 2.467 145 C HA -0.105 4.356 4.460 0.002 0.000 0.279 145 C C 2.550 177.620 174.990 0.134 0.000 1.347 145 C CA 0.738 59.818 59.018 0.104 0.000 1.748 145 C CB -0.542 27.253 27.740 0.093 0.000 1.977 145 C HN 0.575 nan 8.230 nan 0.000 0.501 146 E N 0.552 120.777 120.200 0.041 0.000 2.478 146 E HA -0.144 4.207 4.350 0.002 0.000 0.198 146 E C 1.516 178.147 176.600 0.051 0.000 1.046 146 E CA 0.981 57.413 56.400 0.052 0.000 0.870 146 E CB -0.016 29.702 29.700 0.030 0.000 0.818 146 E HN 0.529 nan 8.360 nan 0.000 0.527 147 K N 0.334 120.718 120.400 -0.027 0.000 2.225 147 K HA 0.085 4.406 4.320 0.002 0.000 0.204 147 K C 2.253 178.784 176.600 -0.116 0.000 1.047 147 K CA 0.744 57.011 56.287 -0.033 0.000 0.970 147 K CB -0.315 32.105 32.500 -0.134 0.000 0.939 147 K HN 0.005 nan 8.250 nan 0.000 0.472 148 V N 1.609 121.252 119.914 -0.452 0.000 2.469 148 V HA -0.161 3.960 4.120 0.002 0.000 0.251 148 V C 0.904 176.791 176.094 -0.345 0.000 1.064 148 V CA 1.353 63.320 62.300 -0.554 0.000 1.066 148 V CB -0.510 30.888 31.823 -0.709 0.000 0.667 148 V HN 0.022 nan 8.190 nan 0.000 0.461 149 F N 0.347 120.274 119.950 -0.037 0.000 2.408 149 F HA 0.450 4.978 4.527 0.002 0.000 0.344 149 F C 0.242 176.076 175.800 0.056 0.000 1.112 149 F CA -1.115 56.897 58.000 0.021 0.000 1.096 149 F CB 0.837 39.835 39.000 -0.003 0.000 1.129 149 F HN -0.069 nan 8.300 nan 0.000 0.486 150 D N 4.338 124.879 120.400 0.235 0.000 2.302 150 D HA 0.250 4.891 4.640 0.002 0.000 0.248 150 D C -1.798 174.598 176.300 0.159 0.000 1.094 150 D CA -1.969 52.138 54.000 0.178 0.000 0.897 150 D CB 1.492 42.389 40.800 0.161 0.000 1.200 150 D HN 0.168 nan 8.370 nan 0.000 0.429 151 P HA -0.170 nan 4.420 nan 0.000 0.221 151 P C -0.477 176.871 177.300 0.080 0.000 1.140 151 P CA 1.052 64.203 63.100 0.085 0.000 0.797 151 P CB 0.086 31.826 31.700 0.066 0.000 0.756 152 Q N 0.248 120.106 119.800 0.097 0.000 2.377 152 Q HA 0.110 4.451 4.340 0.002 0.000 0.249 152 Q C 0.375 176.443 176.000 0.112 0.000 1.005 152 Q CA -0.314 55.542 55.803 0.088 0.000 0.912 152 Q CB -0.056 28.735 28.738 0.088 0.000 1.223 152 Q HN 0.228 nan 8.270 nan 0.000 0.459 153 N N 1.820 120.571 118.700 0.085 0.000 2.174 153 N HA -0.197 4.543 4.740 0.002 0.000 0.215 153 N C 0.056 175.644 175.510 0.129 0.000 1.322 153 N CA 0.934 54.035 53.050 0.085 0.000 0.880 153 N CB 0.369 38.872 38.487 0.028 0.000 1.090 153 N HN 0.762 nan 8.380 nan 0.000 0.436 154 D N -0.322 120.166 120.400 0.146 0.000 2.686 154 D HA -0.209 4.432 4.640 0.002 0.000 0.235 154 D C -1.112 175.312 176.300 0.207 0.000 1.160 154 D CA 1.086 55.193 54.000 0.178 0.000 0.645 154 D CB -0.797 40.062 40.800 0.098 0.000 1.039 154 D HN 0.406 nan 8.370 nan 0.000 0.423 155 K N 0.706 121.296 120.400 0.318 0.000 2.814 155 K HA 0.278 4.599 4.320 0.002 0.000 0.205 155 K C -2.718 173.881 176.600 -0.002 0.000 1.093 155 K CA -1.633 54.758 56.287 0.172 0.000 1.035 155 K CB 1.811 34.405 32.500 0.157 0.000 1.220 155 K HN 0.026 nan 8.250 nan 0.000 0.576 156 P HA 0.002 nan 4.420 nan 0.000 0.252 156 P C -0.154 177.049 177.300 -0.161 0.000 1.727 156 P CA -0.059 62.748 63.100 -0.488 0.000 1.134 156 P CB 0.541 32.034 31.700 -0.344 0.000 1.876 157 S N 3.269 118.939 115.700 -0.050 0.000 3.116 157 S HA -0.155 4.316 4.470 0.002 0.000 0.367 157 S C 1.621 176.292 174.600 0.118 0.000 1.202 157 S CA 0.133 58.420 58.200 0.145 0.000 1.018 157 S CB 0.149 63.551 63.200 0.336 0.000 0.726 157 S HN 0.453 nan 8.310 nan 0.000 0.506 158 K N 3.869 124.246 120.400 -0.037 0.000 2.281 158 K HA -0.146 4.175 4.320 0.002 0.000 0.203 158 K C 0.687 177.119 176.600 -0.281 0.000 1.046 158 K CA 1.590 57.739 56.287 -0.229 0.000 0.938 158 K CB -0.273 31.969 32.500 -0.430 0.000 0.737 158 K HN 0.752 nan 8.250 nan 0.000 0.458 159 W N -0.593 120.781 121.300 0.123 0.000 3.391 159 W HA 0.156 4.816 4.660 0.001 0.000 0.275 159 W C 0.434 177.013 176.519 0.100 0.000 1.318 159 W CA -0.549 56.856 57.345 0.099 0.000 1.665 159 W CB -0.254 29.222 29.460 0.026 0.000 1.078 159 W HN 0.170 nan 8.180 nan 0.000 0.732 160 W N -2.439 119.023 121.300 0.269 0.000 2.576 160 W HA -0.001 4.659 4.660 0.001 0.000 0.236 160 W C 1.971 178.608 176.519 0.195 0.000 0.989 160 W CA 0.409 57.880 57.345 0.209 0.000 1.254 160 W CB -0.025 29.451 29.460 0.027 0.000 0.857 160 W HN -0.388 nan 8.180 nan 0.000 0.662 161 T N -0.445 114.297 114.554 0.313 0.000 2.978 161 T HA -0.166 4.185 4.350 0.002 0.000 0.262 161 T C 1.681 176.460 174.700 0.132 0.000 1.063 161 T CA 1.343 63.539 62.100 0.161 0.000 1.140 161 T CB -0.901 67.988 68.868 0.035 0.000 0.886 161 T HN 0.327 nan 8.240 nan 0.000 0.470 162 C N 1.148 120.494 119.300 0.076 0.000 2.410 162 C HA 0.003 4.464 4.460 0.002 0.000 0.281 162 C C 2.133 177.062 174.990 -0.102 0.000 1.318 162 C CA -0.125 58.837 59.018 -0.093 0.000 1.776 162 C CB -2.215 25.361 27.740 -0.274 0.000 1.942 162 C HN 0.392 nan 8.230 nan 0.000 0.508 163 F N 0.873 120.841 119.950 0.029 0.000 2.661 163 F HA 0.098 4.626 4.527 0.001 0.000 0.298 163 F C 2.491 178.319 175.800 0.046 0.000 1.137 163 F CA 0.787 58.794 58.000 0.012 0.000 1.454 163 F CB -0.915 38.155 39.000 0.116 0.000 1.103 163 F HN 0.130 nan 8.300 nan 0.000 0.577 164 V N 0.644 120.694 119.914 0.227 0.000 2.636 164 V HA -0.329 3.792 4.120 0.002 0.000 0.258 164 V C 1.968 178.108 176.094 0.076 0.000 1.092 164 V CA 2.107 64.485 62.300 0.130 0.000 1.110 164 V CB -0.347 31.520 31.823 0.072 0.000 0.685 164 V HN 0.338 nan 8.190 nan 0.000 0.481 165 K N -1.035 119.392 120.400 0.045 0.000 2.361 165 K HA 0.178 4.499 4.320 0.002 0.000 0.194 165 K C 0.826 177.431 176.600 0.008 0.000 1.032 165 K CA -0.133 56.163 56.287 0.015 0.000 1.048 165 K CB 0.274 32.769 32.500 -0.009 0.000 0.842 165 K HN 0.414 nan 8.250 nan 0.000 0.526 166 R N 1.390 121.893 120.500 0.005 0.000 2.410 166 R HA 0.208 4.549 4.340 0.002 0.000 0.288 166 R C -0.370 175.941 176.300 0.020 0.000 1.051 166 R CA -0.054 56.029 56.100 -0.030 0.000 1.021 166 R CB 0.989 31.192 30.300 -0.163 0.000 1.032 166 R HN 0.055 nan 8.270 nan 0.000 0.481 167 Q N 2.441 122.253 119.800 0.020 0.000 2.325 167 Q HA 0.198 4.539 4.340 0.002 0.000 0.270 167 Q C -1.096 174.962 176.000 0.097 0.000 1.020 167 Q CA -0.722 55.117 55.803 0.060 0.000 0.785 167 Q CB 1.841 30.596 28.738 0.029 0.000 1.259 167 Q HN 0.406 nan 8.270 nan 0.000 0.452 168 F N 3.855 123.790 119.950 -0.025 0.000 2.602 168 F HA -0.029 4.499 4.527 0.001 0.000 0.385 168 F C 0.931 176.737 175.800 0.010 0.000 1.063 168 F CA 0.753 58.749 58.000 -0.008 0.000 1.233 168 F CB 0.180 39.171 39.000 -0.014 0.000 1.067 168 F HN 0.821 nan 8.300 nan 0.000 0.564 169 M N 4.137 123.454 119.600 -0.471 0.000 2.703 169 M HA -0.436 4.045 4.480 0.002 0.000 0.186 169 M C 0.507 176.705 176.300 -0.169 0.000 0.582 169 M CA 1.144 56.209 55.300 -0.392 0.000 0.578 169 M CB -1.753 30.500 32.600 -0.577 0.000 2.115 169 M HN 0.771 nan 8.290 nan 0.000 0.611 170 N N -0.208 118.439 118.700 -0.088 0.000 2.725 170 N HA -0.132 4.609 4.740 0.002 0.000 0.249 170 N C -0.547 174.933 175.510 -0.050 0.000 1.103 170 N CA 1.356 54.379 53.050 -0.045 0.000 0.707 170 N CB -0.339 38.124 38.487 -0.040 0.000 1.043 170 N HN 0.546 nan 8.380 nan 0.000 0.553 171 K N -0.138 120.228 120.400 -0.057 0.000 2.350 171 K HA 0.675 4.996 4.320 0.002 0.000 0.241 171 K C 0.056 176.629 176.600 -0.045 0.000 0.994 171 K CA -0.514 55.733 56.287 -0.068 0.000 0.839 171 K CB 2.519 34.952 32.500 -0.111 0.000 1.244 171 K HN 0.044 nan 8.250 nan 0.000 0.443 172 S N 0.386 116.046 115.700 -0.066 0.000 2.556 172 S HA 0.422 4.893 4.470 0.002 0.000 0.271 172 S C 0.267 174.822 174.600 -0.075 0.000 1.135 172 S CA -0.660 57.508 58.200 -0.053 0.000 0.858 172 S CB 0.929 64.119 63.200 -0.017 0.000 1.114 172 S HN 0.548 nan 8.310 nan 0.000 0.468 173 L N 2.253 123.430 121.223 -0.076 0.000 2.509 173 L HA 0.209 4.550 4.340 0.002 0.000 0.222 173 L C 1.419 178.370 176.870 0.137 0.000 1.123 173 L CA 0.347 55.164 54.840 -0.038 0.000 0.856 173 L CB 0.046 41.971 42.059 -0.223 0.000 0.985 173 L HN 0.544 nan 8.230 nan 0.000 0.456 174 S N -0.278 115.487 115.700 0.109 0.000 2.597 174 S HA 0.348 4.819 4.470 0.002 0.000 0.224 174 S C 0.535 175.187 174.600 0.086 0.000 0.955 174 S CA 0.174 58.466 58.200 0.153 0.000 0.933 174 S CB 0.399 63.673 63.200 0.123 0.000 0.788 174 S HN 0.503 nan 8.310 nan 0.000 0.488 175 G N 0.000 108.835 108.800 0.059 0.000 5.446 175 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 175 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 175 G CA 0.000 45.119 45.100 0.032 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925